REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1u6a_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSAGERAT LScRASSVSS RYLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASSRATGIPD RFSGSGSGTD FTLTISRVEP EDFAVYYcQQ YDNSVCTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.573 176.600 -0.045 0.000 1.382 1 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 1 E CB 0.000 29.666 29.700 -0.058 0.000 0.812 2 I N 1.716 122.254 120.570 -0.053 0.000 2.619 2 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 2 I C -1.717 174.382 176.117 -0.031 0.000 1.100 2 I CA -0.777 60.499 61.300 -0.039 0.000 1.043 2 I CB 1.808 39.775 38.000 -0.054 0.000 1.239 2 I HN 0.289 nan 8.210 nan 0.000 0.420 3 V N 7.342 127.251 119.914 -0.009 0.000 2.656 3 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 3 V C -0.278 175.826 176.094 0.016 0.000 1.051 3 V CA -0.652 61.650 62.300 0.003 0.000 0.893 3 V CB 1.900 33.731 31.823 0.013 0.000 0.999 3 V HN 0.547 nan 8.190 nan 0.000 0.426 4 L N 3.400 124.633 121.223 0.016 0.000 2.307 4 L HA 0.659 4.999 4.340 -0.000 0.000 0.282 4 L C -0.118 176.781 176.870 0.049 0.000 1.051 4 L CA -0.175 54.680 54.840 0.024 0.000 0.804 4 L CB 1.848 43.898 42.059 -0.013 0.000 1.197 4 L HN 0.641 nan 8.230 nan 0.000 0.431 5 T N 2.251 116.842 114.554 0.062 0.000 2.864 5 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 5 T C -0.368 174.385 174.700 0.089 0.000 1.011 5 T CA -0.716 61.426 62.100 0.071 0.000 0.975 5 T CB 1.305 70.211 68.868 0.063 0.000 0.962 5 T HN 0.467 nan 8.240 nan 0.000 0.448 6 Q N 1.811 121.667 119.800 0.094 0.000 2.221 6 Q HA 0.738 5.078 4.340 -0.000 0.000 0.242 6 Q C -0.145 175.918 176.000 0.104 0.000 0.940 6 Q CA -0.857 55.018 55.803 0.121 0.000 0.896 6 Q CB 1.512 30.327 28.738 0.128 0.000 1.226 6 Q HN 0.806 nan 8.270 nan 0.000 0.463 7 S N -0.088 115.681 115.700 0.116 0.000 2.542 7 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 7 S C -2.941 171.707 174.600 0.081 0.000 1.148 7 S CA -1.244 57.007 58.200 0.085 0.000 0.886 7 S CB 1.885 65.129 63.200 0.073 0.000 1.109 7 S HN 0.380 nan 8.310 nan 0.000 0.458 8 P HA 0.318 nan 4.420 nan 0.000 0.276 8 P C 1.100 178.431 177.300 0.053 0.000 1.261 8 P CA -0.171 62.959 63.100 0.050 0.000 0.800 8 P CB 0.379 32.103 31.700 0.040 0.000 1.066 9 G N 0.208 109.037 108.800 0.048 0.000 2.402 9 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.216 9 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.216 9 G C 0.236 175.163 174.900 0.045 0.000 1.162 9 G CA 0.885 46.012 45.100 0.044 0.000 0.777 9 G HN 0.564 nan 8.290 nan 0.000 0.539 10 T N -0.522 114.062 114.554 0.051 0.000 2.906 10 T HA 0.572 4.922 4.350 -0.000 0.000 0.295 10 T C -1.724 173.011 174.700 0.058 0.000 1.061 10 T CA -0.402 61.735 62.100 0.061 0.000 1.000 10 T CB 2.516 71.428 68.868 0.074 0.000 1.103 10 T HN 0.092 nan 8.240 nan 0.000 0.486 11 L N 2.013 123.275 121.223 0.064 0.000 2.438 11 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 11 L C -1.030 175.885 176.870 0.074 0.000 0.972 11 L CA -0.172 54.698 54.840 0.050 0.000 0.831 11 L CB 2.131 44.201 42.059 0.018 0.000 1.273 11 L HN 0.612 nan 8.230 nan 0.000 0.405 12 S N 6.011 121.755 115.700 0.073 0.000 2.474 12 S HA 0.823 5.293 4.470 -0.000 0.000 0.321 12 S C -0.668 173.972 174.600 0.066 0.000 1.080 12 S CA -0.476 57.781 58.200 0.095 0.000 1.106 12 S CB 0.680 63.947 63.200 0.112 0.000 0.984 12 S HN 0.513 nan 8.310 nan 0.000 0.464 13 L N 1.564 122.823 121.223 0.060 0.000 2.350 13 L HA 0.624 4.964 4.340 -0.000 0.000 0.260 13 L C -0.084 176.799 176.870 0.022 0.000 1.015 13 L CA -0.830 54.027 54.840 0.028 0.000 0.821 13 L CB 2.301 44.360 42.059 0.000 0.000 1.370 13 L HN 0.458 nan 8.230 nan 0.000 0.416 14 S N 0.202 115.904 115.700 0.003 0.000 2.687 14 S HA 0.669 5.139 4.470 -0.000 0.000 0.283 14 S C 0.020 174.604 174.600 -0.026 0.000 1.170 14 S CA -0.645 57.546 58.200 -0.015 0.000 1.008 14 S CB 1.749 64.942 63.200 -0.012 0.000 1.026 14 S HN 0.688 nan 8.310 nan 0.000 0.541 15 A N 0.374 123.172 122.820 -0.037 0.000 2.520 15 A HA 0.495 4.815 4.320 -0.000 0.000 0.235 15 A C 1.526 179.087 177.584 -0.038 0.000 1.065 15 A CA 0.489 52.503 52.037 -0.038 0.000 0.764 15 A CB -1.142 17.834 19.000 -0.041 0.000 1.002 15 A HN 1.785 nan 8.150 nan 0.000 0.502 16 G N 1.077 109.850 108.800 -0.046 0.000 2.454 16 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.225 16 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.225 16 G C 0.296 175.163 174.900 -0.055 0.000 1.138 16 G CA 0.476 45.547 45.100 -0.048 0.000 0.667 16 G HN 0.927 nan 8.290 nan 0.000 0.512 17 E N 1.153 121.324 120.200 -0.049 0.000 2.422 17 E HA 0.356 4.706 4.350 -0.000 0.000 0.260 17 E C 0.781 177.336 176.600 -0.074 0.000 1.108 17 E CA -0.206 56.164 56.400 -0.051 0.000 0.943 17 E CB 0.480 30.158 29.700 -0.036 0.000 0.961 17 E HN 0.466 nan 8.360 nan 0.000 0.443 18 R N 0.950 121.404 120.500 -0.077 0.000 2.404 18 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 18 R C -1.300 174.935 176.300 -0.108 0.000 1.025 18 R CA -0.375 55.663 56.100 -0.103 0.000 0.991 18 R CB 1.029 31.273 30.300 -0.093 0.000 1.053 18 R HN 0.479 nan 8.270 nan 0.000 0.479 19 A N 2.827 125.557 122.820 -0.150 0.000 2.317 19 A HA 0.462 4.782 4.320 -0.000 0.000 0.327 19 A C -0.878 176.604 177.584 -0.170 0.000 1.178 19 A CA -0.525 51.417 52.037 -0.159 0.000 0.817 19 A CB 1.612 20.486 19.000 -0.211 0.000 1.189 19 A HN 0.714 nan 8.150 nan 0.000 0.489 20 T N 4.017 118.493 114.554 -0.131 0.000 2.912 20 T HA 0.444 4.794 4.350 -0.000 0.000 0.326 20 T C -0.396 174.247 174.700 -0.095 0.000 1.080 20 T CA -0.133 61.897 62.100 -0.115 0.000 1.000 20 T CB -0.055 68.771 68.868 -0.069 0.000 1.008 20 T HN 0.472 nan 8.240 nan 0.000 0.473 21 L N 2.471 123.608 121.223 -0.144 0.000 2.325 21 L HA 0.619 4.959 4.340 -0.000 0.000 0.279 21 L C 0.320 177.243 176.870 0.087 0.000 1.054 21 L CA -0.679 54.128 54.840 -0.055 0.000 0.804 21 L CB 1.459 43.427 42.059 -0.152 0.000 1.200 21 L HN 0.515 nan 8.230 nan 0.000 0.436 22 S N 1.270 117.092 115.700 0.204 0.000 2.503 22 S HA 0.472 4.942 4.470 -0.000 0.000 0.301 22 S C -0.898 173.913 174.600 0.352 0.000 1.087 22 S CA -0.570 57.788 58.200 0.263 0.000 1.042 22 S CB 1.994 65.282 63.200 0.147 0.000 1.043 22 S HN 0.708 nan 8.310 nan 0.000 0.489 23 c N 4.259 123.089 118.600 0.384 0.000 2.432 23 c HA 0.636 5.206 4.570 -0.000 0.000 0.334 23 c C -0.575 173.667 174.090 0.253 0.000 1.155 23 c CA -0.508 55.977 56.329 0.261 0.000 1.335 23 c CB -0.035 42.544 42.510 0.114 0.000 1.964 23 c HN 0.978 nan 8.230 nan 0.000 0.444 24 R N 3.554 124.156 120.500 0.170 0.000 2.637 24 R HA 0.771 5.111 4.340 -0.000 0.000 0.291 24 R C -0.519 175.859 176.300 0.130 0.000 0.963 24 R CA -0.272 55.921 56.100 0.154 0.000 0.901 24 R CB 2.045 32.405 30.300 0.100 0.000 1.160 24 R HN 0.840 nan 8.270 nan 0.000 0.457 25 A N 0.887 123.797 122.820 0.150 0.000 2.317 25 A HA 0.234 4.554 4.320 -0.000 0.000 0.327 25 A C 0.631 178.259 177.584 0.073 0.000 1.178 25 A CA -0.618 51.484 52.037 0.108 0.000 0.817 25 A CB 1.179 20.266 19.000 0.145 0.000 1.189 25 A HN 0.818 nan 8.150 nan 0.000 0.489 26 S N 1.790 117.517 115.700 0.046 0.000 2.981 26 S HA 0.038 4.507 4.470 -0.000 0.000 0.235 26 S C 0.729 175.345 174.600 0.027 0.000 0.983 26 S CA 0.566 58.785 58.200 0.031 0.000 1.051 26 S CB -0.717 62.494 63.200 0.019 0.000 0.814 26 S HN 0.818 nan 8.310 nan 0.000 0.518 27 S N 0.579 116.318 115.700 0.064 0.000 2.565 27 S HA 0.512 4.982 4.470 -0.000 0.000 0.276 27 S C -0.412 174.265 174.600 0.129 0.000 1.326 27 S CA -0.478 57.779 58.200 0.096 0.000 1.045 27 S CB 0.725 63.967 63.200 0.070 0.000 0.918 27 S HN 0.349 nan 8.310 nan 0.000 0.505 28 V N 4.037 124.084 119.914 0.223 0.000 2.638 28 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 28 V C -0.013 176.257 176.094 0.293 0.000 1.052 28 V CA -0.881 61.556 62.300 0.229 0.000 0.885 28 V CB 2.048 33.986 31.823 0.192 0.000 0.999 28 V HN 0.917 nan 8.190 nan 0.000 0.424 29 S N 2.491 118.363 115.700 0.287 0.000 2.537 29 S HA 0.045 4.515 4.470 -0.000 0.000 0.286 29 S C 1.440 176.162 174.600 0.202 0.000 1.299 29 S CA -0.162 58.199 58.200 0.269 0.000 1.067 29 S CB 1.021 64.424 63.200 0.338 0.000 0.864 29 S HN 0.864 nan 8.310 nan 0.000 0.494 30 S N 2.956 118.758 115.700 0.170 0.000 2.440 30 S HA -0.194 4.276 4.470 -0.000 0.000 0.240 30 S C 2.000 176.587 174.600 -0.022 0.000 1.014 30 S CA 1.202 59.478 58.200 0.128 0.000 0.980 30 S CB -0.205 63.101 63.200 0.177 0.000 0.775 30 S HN 0.806 nan 8.310 nan 0.000 0.499 31 R N -0.109 120.309 120.500 -0.138 0.000 2.276 31 R HA 0.012 4.352 4.340 -0.000 0.000 0.203 31 R C 0.836 176.901 176.300 -0.392 0.000 1.017 31 R CA 1.091 57.021 56.100 -0.283 0.000 1.010 31 R CB -0.461 29.587 30.300 -0.419 0.000 0.900 31 R HN 0.441 nan 8.270 nan 0.000 0.469 32 Y N 0.296 120.591 120.300 -0.009 0.000 2.458 32 Y HA 0.274 4.823 4.550 -0.000 0.000 0.256 32 Y C 0.311 176.139 175.900 -0.120 0.000 1.159 32 Y CA -0.761 57.324 58.100 -0.024 0.000 1.261 32 Y CB 0.720 39.189 38.460 0.016 0.000 1.119 32 Y HN -0.014 nan 8.280 nan 0.000 0.524 33 L N 1.083 122.234 121.223 -0.118 0.000 2.272 33 L HA 0.780 5.120 4.340 -0.000 0.000 0.289 33 L C -0.292 176.450 176.870 -0.212 0.000 1.032 33 L CA -0.334 54.319 54.840 -0.312 0.000 0.810 33 L CB 0.703 42.301 42.059 -0.768 0.000 1.205 33 L HN 0.005 nan 8.230 nan 0.000 0.422 34 A N 4.081 126.771 122.820 -0.215 0.000 2.423 34 A HA 0.770 5.090 4.320 -0.000 0.000 0.304 34 A C -2.009 175.407 177.584 -0.281 0.000 1.104 34 A CA -0.536 51.412 52.037 -0.148 0.000 0.757 34 A CB 0.818 19.786 19.000 -0.054 0.000 1.313 34 A HN 0.728 nan 8.150 nan 0.000 0.423 35 W N 0.038 121.209 121.300 -0.216 0.000 2.632 35 W HA 0.677 5.337 4.660 -0.000 0.000 0.328 35 W C -1.219 175.089 176.519 -0.351 0.000 1.044 35 W CA 0.152 57.442 57.345 -0.092 0.000 1.225 35 W CB 1.594 31.061 29.460 0.013 0.000 1.396 35 W HN 0.603 nan 8.180 nan 0.000 0.499 36 Y N 1.153 121.714 120.300 0.435 0.000 2.499 36 Y HA 0.388 4.938 4.550 -0.000 0.000 0.347 36 Y C -0.127 175.906 175.900 0.221 0.000 0.987 36 Y CA -1.399 56.871 58.100 0.284 0.000 1.044 36 Y CB 2.158 40.770 38.460 0.253 0.000 1.245 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.567 122.452 119.800 0.142 0.000 2.333 37 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 37 Q C -1.576 174.355 176.000 -0.114 0.000 1.012 37 Q CA -0.864 54.809 55.803 -0.217 0.000 0.824 37 Q CB 1.943 30.482 28.738 -0.332 0.000 1.290 37 Q HN 0.811 nan 8.270 nan 0.000 0.449 38 Q N 3.703 123.395 119.800 -0.180 0.000 2.303 38 Q HA 0.345 4.685 4.340 -0.000 0.000 0.267 38 Q C -1.474 174.446 176.000 -0.133 0.000 1.011 38 Q CA -0.501 55.257 55.803 -0.075 0.000 0.740 38 Q CB 1.433 30.201 28.738 0.049 0.000 1.250 38 Q HN 0.520 nan 8.270 nan 0.000 0.458 39 K N 3.711 124.055 120.400 -0.093 0.000 2.118 39 K HA 0.405 4.725 4.320 -0.000 0.000 0.264 39 K C -2.453 174.135 176.600 -0.020 0.000 1.000 39 K CA -1.875 54.372 56.287 -0.066 0.000 0.929 39 K CB 0.678 33.174 32.500 -0.006 0.000 1.021 39 K HN 0.428 nan 8.250 nan 0.000 0.463 40 P HA -0.159 nan 4.420 nan 0.000 0.260 40 P C 0.026 177.352 177.300 0.043 0.000 1.147 40 P CA 1.103 64.242 63.100 0.065 0.000 0.758 40 P CB 0.069 31.869 31.700 0.166 0.000 0.744 41 G N 2.169 110.986 108.800 0.029 0.000 2.395 41 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 41 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 41 G C -0.217 174.686 174.900 0.005 0.000 0.953 41 G CA 0.349 45.458 45.100 0.015 0.000 1.207 41 G HN 0.726 nan 8.290 nan 0.000 0.503 42 Q N -1.088 118.708 119.800 -0.006 0.000 2.472 42 Q HA 0.644 4.984 4.340 -0.000 0.000 0.281 42 Q C 0.019 176.004 176.000 -0.026 0.000 0.997 42 Q CA -0.372 55.424 55.803 -0.012 0.000 0.828 42 Q CB 1.345 30.081 28.738 -0.003 0.000 1.443 42 Q HN 1.265 nan 8.270 nan 0.000 0.390 43 A N 2.970 125.773 122.820 -0.028 0.000 2.425 43 A HA 0.513 4.833 4.320 -0.000 0.000 0.242 43 A C -2.316 175.248 177.584 -0.032 0.000 1.077 43 A CA -0.684 51.328 52.037 -0.041 0.000 0.781 43 A CB -0.342 18.637 19.000 -0.035 0.000 1.020 43 A HN 0.490 nan 8.150 nan 0.000 0.494 44 P HA 0.397 nan 4.420 nan 0.000 0.271 44 P C -0.505 176.840 177.300 0.075 0.000 1.233 44 P CA -0.083 63.018 63.100 0.000 0.000 0.789 44 P CB 0.470 32.116 31.700 -0.090 0.000 0.951 45 R N 0.819 121.410 120.500 0.153 0.000 2.740 45 R HA 0.662 5.002 4.340 -0.000 0.000 0.273 45 R C -1.500 174.921 176.300 0.202 0.000 0.998 45 R CA -1.123 55.064 56.100 0.146 0.000 0.900 45 R CB 0.545 30.867 30.300 0.036 0.000 1.223 45 R HN 0.222 nan 8.270 nan 0.000 0.466 46 L N 2.800 124.096 121.223 0.122 0.000 2.397 46 L HA 0.279 4.619 4.340 -0.000 0.000 0.271 46 L C -0.407 176.399 176.870 -0.108 0.000 1.148 46 L CA 0.137 54.913 54.840 -0.107 0.000 0.825 46 L CB 0.889 42.921 42.059 -0.045 0.000 1.117 46 L HN 0.916 nan 8.230 nan 0.000 0.456 47 L N 4.256 125.388 121.223 -0.151 0.000 2.638 47 L HA 0.396 4.735 4.340 -0.000 0.000 0.195 47 L C -0.123 176.725 176.870 -0.037 0.000 1.065 47 L CA -0.018 54.755 54.840 -0.112 0.000 0.859 47 L CB 0.356 42.346 42.059 -0.115 0.000 1.269 47 L HN 0.437 nan 8.230 nan 0.000 0.484 48 I N -0.223 120.354 120.570 0.011 0.000 2.569 48 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 48 I C -1.343 174.814 176.117 0.066 0.000 1.088 48 I CA -0.847 60.471 61.300 0.031 0.000 1.047 48 I CB 2.194 40.263 38.000 0.115 0.000 1.237 48 I HN -0.017 nan 8.210 nan 0.000 0.421 49 Y N 2.112 122.407 120.300 -0.009 0.000 2.602 49 Y HA 0.771 5.321 4.550 -0.000 0.000 0.342 49 Y C 0.851 176.744 175.900 -0.011 0.000 1.029 49 Y CA -1.295 56.783 58.100 -0.038 0.000 1.080 49 Y CB 1.289 39.715 38.460 -0.058 0.000 1.284 49 Y HN 0.749 nan 8.280 nan 0.000 0.485 50 G N 0.543 109.417 108.800 0.123 0.000 2.258 50 G HA2 0.020 3.980 3.960 -0.000 0.000 0.274 50 G HA3 0.020 3.980 3.960 -0.000 0.000 0.274 50 G C 0.970 175.872 174.900 0.003 0.000 1.021 50 G CA 1.403 46.523 45.100 0.034 0.000 0.798 50 G HN 2.317 nan 8.290 nan 0.000 0.507 51 A N -2.661 120.176 122.820 0.028 0.000 3.870 51 A HA -0.125 4.195 4.320 -0.000 0.000 0.246 51 A C 2.227 179.906 177.584 0.159 0.000 0.669 51 A CA 3.182 55.304 52.037 0.141 0.000 1.221 51 A CB -1.784 17.363 19.000 0.245 0.000 1.199 51 A HN 2.455 nan 8.150 nan 0.000 0.685 52 S N -2.197 113.516 115.700 0.021 0.000 2.820 52 S HA 0.507 4.977 4.470 -0.000 0.000 0.265 52 S C 0.193 174.705 174.600 -0.147 0.000 1.043 52 S CA 0.902 59.089 58.200 -0.022 0.000 1.245 52 S CB 0.078 63.283 63.200 0.008 0.000 1.187 52 S HN 1.025 nan 8.310 nan 0.000 0.673 53 S N 2.813 118.312 115.700 -0.336 0.000 2.499 53 S HA 0.406 4.875 4.470 -0.000 0.000 0.275 53 S C -0.055 174.184 174.600 -0.602 0.000 1.257 53 S CA -0.568 57.282 58.200 -0.585 0.000 1.050 53 S CB 0.840 63.371 63.200 -1.114 0.000 0.937 53 S HN 0.487 nan 8.310 nan 0.000 0.490 54 R N 2.169 122.494 120.500 -0.291 0.000 2.390 54 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 54 R C 0.144 176.439 176.300 -0.008 0.000 1.070 54 R CA -0.421 55.606 56.100 -0.121 0.000 1.014 54 R CB 0.398 30.678 30.300 -0.033 0.000 1.007 54 R HN 0.712 nan 8.270 nan 0.000 0.466 55 A N 3.103 125.981 122.820 0.096 0.000 2.386 55 A HA 0.188 4.508 4.320 -0.000 0.000 0.248 55 A C -0.126 177.523 177.584 0.108 0.000 1.082 55 A CA -0.295 51.868 52.037 0.211 0.000 0.789 55 A CB 0.336 19.421 19.000 0.143 0.000 1.025 55 A HN 0.831 nan 8.150 nan 0.000 0.490 56 T N 1.218 115.834 114.554 0.104 0.000 2.891 56 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 56 T C 1.544 176.266 174.700 0.037 0.000 1.025 56 T CA 1.493 63.629 62.100 0.059 0.000 1.149 56 T CB 0.103 68.995 68.868 0.040 0.000 1.007 56 T HN 2.115 nan 8.240 nan 0.000 0.528 57 G N 2.459 111.279 108.800 0.033 0.000 2.184 57 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 57 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 57 G C 0.224 175.140 174.900 0.027 0.000 0.975 57 G CA -0.371 44.745 45.100 0.027 0.000 0.642 57 G HN 0.672 nan 8.290 nan 0.000 0.536 58 I N 2.076 122.660 120.570 0.023 0.000 2.416 58 I HA 0.266 4.435 4.170 -0.000 0.000 0.288 58 I C -1.493 174.681 176.117 0.094 0.000 1.051 58 I CA -2.752 58.556 61.300 0.014 0.000 1.375 58 I CB 0.427 38.401 38.000 -0.044 0.000 1.407 58 I HN -0.120 nan 8.210 nan 0.000 0.516 59 P HA -0.020 nan 4.420 nan 0.000 0.267 59 P C 0.349 177.777 177.300 0.214 0.000 1.195 59 P CA 0.087 63.315 63.100 0.213 0.000 0.773 59 P CB 0.635 32.517 31.700 0.303 0.000 0.837 60 D N 2.209 122.672 120.400 0.105 0.000 2.219 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 60 D C 1.692 178.002 176.300 0.017 0.000 0.970 60 D CA 1.048 55.082 54.000 0.056 0.000 0.851 60 D CB -0.368 40.444 40.800 0.020 0.000 0.943 60 D HN 0.546 nan 8.370 nan 0.000 0.488 61 R N 0.128 120.604 120.500 -0.039 0.000 2.241 61 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 61 R C 0.267 176.387 176.300 -0.301 0.000 1.101 61 R CA 0.458 56.441 56.100 -0.194 0.000 0.995 61 R CB -0.609 29.516 30.300 -0.292 0.000 0.870 61 R HN 0.023 nan 8.270 nan 0.000 0.463 62 F N 1.873 121.788 119.950 -0.057 0.000 2.394 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.340 62 F C 0.262 176.000 175.800 -0.103 0.000 1.105 62 F CA -0.190 57.758 58.000 -0.086 0.000 1.124 62 F CB 1.721 40.692 39.000 -0.048 0.000 1.145 62 F HN 0.092 nan 8.300 nan 0.000 0.505 63 S N 1.133 116.843 115.700 0.016 0.000 2.548 63 S HA 0.717 5.187 4.470 -0.000 0.000 0.278 63 S C -0.810 173.723 174.600 -0.112 0.000 1.150 63 S CA -0.978 57.197 58.200 -0.041 0.000 0.907 63 S CB 1.049 64.221 63.200 -0.046 0.000 1.108 63 S HN 0.941 nan 8.310 nan 0.000 0.459 64 G N 0.926 109.675 108.800 -0.085 0.000 2.400 64 G HA2 0.773 4.733 3.960 -0.000 0.000 0.333 64 G HA3 0.773 4.733 3.960 -0.000 0.000 0.333 64 G C -0.295 174.629 174.900 0.040 0.000 1.143 64 G CA -0.276 44.788 45.100 -0.060 0.000 0.914 64 G HN 1.648 nan 8.290 nan 0.000 0.480 65 S N -0.566 115.195 115.700 0.101 0.000 2.776 65 S HA 0.945 5.415 4.470 -0.000 0.000 0.292 65 S C 0.071 174.770 174.600 0.165 0.000 1.187 65 S CA 0.149 58.411 58.200 0.103 0.000 0.834 65 S CB 1.431 64.647 63.200 0.027 0.000 1.199 65 S HN 2.621 nan 8.310 nan 0.000 0.514 66 G N -0.381 108.447 108.800 0.047 0.000 2.603 66 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 66 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 66 G C -0.552 174.182 174.900 -0.277 0.000 1.286 66 G CA -0.221 44.806 45.100 -0.123 0.000 0.871 66 G HN 1.633 nan 8.290 nan 0.000 0.568 67 S N -1.558 113.749 115.700 -0.655 0.000 2.615 67 S HA 0.820 5.290 4.470 -0.000 0.000 0.268 67 S C 1.159 175.407 174.600 -0.587 0.000 1.146 67 S CA 1.151 59.023 58.200 -0.547 0.000 0.818 67 S CB 0.990 64.105 63.200 -0.142 0.000 1.111 67 S HN 2.874 nan 8.310 nan 0.000 0.465 68 G N 1.714 110.402 108.800 -0.186 0.000 4.011 68 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.348 68 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.348 68 G C 0.900 175.795 174.900 -0.008 0.000 1.310 68 G CA 2.318 47.392 45.100 -0.044 0.000 1.056 68 G HN 1.773 nan 8.290 nan 0.000 0.728 69 T N -3.007 111.472 114.554 -0.124 0.000 3.058 69 T HA 0.460 4.809 4.350 -0.000 0.000 0.278 69 T C -0.014 174.659 174.700 -0.046 0.000 0.974 69 T CA 1.125 63.226 62.100 0.003 0.000 0.893 69 T CB 0.936 69.818 68.868 0.022 0.000 1.138 69 T HN 0.604 nan 8.240 nan 0.000 0.529 70 D N 0.674 120.904 120.400 -0.284 0.000 2.440 70 D HA 0.481 5.121 4.640 -0.000 0.000 0.252 70 D C -1.348 174.762 176.300 -0.318 0.000 1.180 70 D CA -0.762 53.140 54.000 -0.163 0.000 0.894 70 D CB 0.350 41.097 40.800 -0.090 0.000 1.111 70 D HN 0.143 nan 8.370 nan 0.000 0.544 71 F N 1.124 121.164 119.950 0.150 0.000 2.470 71 F HA 0.614 5.141 4.527 -0.000 0.000 0.329 71 F C 0.905 176.911 175.800 0.342 0.000 1.072 71 F CA -0.475 57.668 58.000 0.239 0.000 0.989 71 F CB 2.263 41.424 39.000 0.268 0.000 1.193 71 F HN -0.019 nan 8.300 nan 0.000 0.481 72 T N 3.060 117.888 114.554 0.457 0.000 2.916 72 T HA 0.498 4.848 4.350 -0.000 0.000 0.298 72 T C -1.672 172.952 174.700 -0.126 0.000 1.031 72 T CA -0.510 61.715 62.100 0.209 0.000 0.993 72 T CB 1.837 70.742 68.868 0.061 0.000 1.045 72 T HN 0.387 nan 8.240 nan 0.000 0.454 73 L N 2.893 123.772 121.223 -0.573 0.000 2.307 73 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 73 L C -0.563 176.030 176.870 -0.461 0.000 1.023 73 L CA 0.189 54.491 54.840 -0.897 0.000 0.810 73 L CB 1.474 42.515 42.059 -1.696 0.000 1.231 73 L HN 0.672 nan 8.230 nan 0.000 0.423 74 T N 6.408 120.767 114.554 -0.325 0.000 2.848 74 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 74 T C -0.258 174.276 174.700 -0.275 0.000 0.995 74 T CA -0.168 61.782 62.100 -0.250 0.000 0.970 74 T CB 1.015 69.778 68.868 -0.174 0.000 0.976 74 T HN 0.427 nan 8.240 nan 0.000 0.441 75 I N 3.273 123.646 120.570 -0.328 0.000 2.337 75 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 75 I C 1.768 177.696 176.117 -0.314 0.000 1.041 75 I CA -0.577 60.444 61.300 -0.464 0.000 1.199 75 I CB 1.403 39.090 38.000 -0.522 0.000 1.370 75 I HN 0.790 nan 8.210 nan 0.000 0.470 76 S N 6.071 121.608 115.700 -0.273 0.000 2.368 76 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 76 S C 1.018 175.522 174.600 -0.159 0.000 1.044 76 S CA 0.972 59.063 58.200 -0.181 0.000 1.062 76 S CB -0.070 63.041 63.200 -0.147 0.000 0.931 76 S HN 0.679 nan 8.310 nan 0.000 0.440 77 R N 0.686 121.077 120.500 -0.181 0.000 2.575 77 R HA 0.497 4.837 4.340 -0.000 0.000 0.292 77 R C -1.488 174.721 176.300 -0.152 0.000 1.246 77 R CA -0.428 55.591 56.100 -0.136 0.000 0.973 77 R CB 1.899 32.140 30.300 -0.098 0.000 1.187 77 R HN 0.120 nan 8.270 nan 0.000 0.478 78 V N 2.669 122.500 119.914 -0.138 0.000 2.814 78 V HA -0.072 4.048 4.120 -0.000 0.000 0.307 78 V C 0.640 176.695 176.094 -0.064 0.000 1.089 78 V CA 0.864 63.096 62.300 -0.113 0.000 1.212 78 V CB 0.591 32.369 31.823 -0.076 0.000 0.912 78 V HN 0.669 nan 8.190 nan 0.000 0.497 79 E N 4.966 125.149 120.200 -0.029 0.000 2.317 79 E HA 0.308 4.658 4.350 -0.000 0.000 0.270 79 E C -1.940 174.683 176.600 0.038 0.000 0.885 79 E CA -1.798 54.602 56.400 0.000 0.000 0.760 79 E CB 2.275 31.980 29.700 0.008 0.000 1.227 79 E HN 0.334 nan 8.360 nan 0.000 0.434 80 P HA -0.312 nan 4.420 nan 0.000 0.219 80 P C 0.991 178.339 177.300 0.080 0.000 1.158 80 P CA 1.668 64.778 63.100 0.016 0.000 0.895 80 P CB 0.103 31.785 31.700 -0.029 0.000 0.792 81 E N -0.870 119.383 120.200 0.088 0.000 2.409 81 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 81 E C 0.687 177.406 176.600 0.198 0.000 1.024 81 E CA 0.932 57.408 56.400 0.127 0.000 0.861 81 E CB -0.838 28.923 29.700 0.102 0.000 0.788 81 E HN 0.267 nan 8.360 nan 0.000 0.521 82 D N 0.815 121.350 120.400 0.225 0.000 2.363 82 D HA -0.040 4.600 4.640 -0.000 0.000 0.226 82 D C -0.143 176.364 176.300 0.344 0.000 1.020 82 D CA 0.139 54.334 54.000 0.325 0.000 0.892 82 D CB -0.422 40.546 40.800 0.280 0.000 0.900 82 D HN 0.190 nan 8.370 nan 0.000 0.531 83 F N 1.934 121.966 119.950 0.137 0.000 2.538 83 F HA 0.286 4.813 4.527 -0.000 0.000 0.382 83 F C 0.220 176.086 175.800 0.110 0.000 1.069 83 F CA -0.391 57.677 58.000 0.114 0.000 1.138 83 F CB -0.003 39.019 39.000 0.037 0.000 1.068 83 F HN -0.038 nan 8.300 nan 0.000 0.556 84 A N 4.312 126.889 122.820 -0.406 0.000 2.410 84 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 84 A C -1.857 175.536 177.584 -0.318 0.000 1.077 84 A CA -0.709 51.045 52.037 -0.471 0.000 0.610 84 A CB 0.447 19.215 19.000 -0.387 0.000 1.371 84 A HN 0.477 nan 8.150 nan 0.000 0.510 85 V N 0.527 120.240 119.914 -0.334 0.000 2.483 85 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 85 V C -1.353 174.559 176.094 -0.304 0.000 1.035 85 V CA -0.231 61.945 62.300 -0.205 0.000 0.896 85 V CB 1.123 32.837 31.823 -0.181 0.000 0.986 85 V HN 0.664 nan 8.190 nan 0.000 0.447 86 Y N 3.636 123.868 120.300 -0.113 0.000 2.341 86 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 86 Y C -0.520 175.403 175.900 0.039 0.000 0.965 86 Y CA -0.892 57.269 58.100 0.101 0.000 1.108 86 Y CB 1.404 39.992 38.460 0.212 0.000 1.180 86 Y HN 0.516 nan 8.280 nan 0.000 0.458 87 Y N 1.524 122.087 120.300 0.438 0.000 2.468 87 Y HA 0.599 5.149 4.550 -0.000 0.000 0.342 87 Y C 0.028 176.081 175.900 0.255 0.000 1.021 87 Y CA -1.395 56.910 58.100 0.342 0.000 1.079 87 Y CB 1.523 40.173 38.460 0.316 0.000 1.226 87 Y HN 0.711 nan 8.280 nan 0.000 0.460 88 c N 1.990 120.632 118.600 0.070 0.000 2.382 88 c HA 0.777 5.347 4.570 -0.000 0.000 0.327 88 c C -0.680 173.308 174.090 -0.169 0.000 1.250 88 c CA -0.702 55.351 56.329 -0.461 0.000 1.707 88 c CB 1.100 42.956 42.510 -1.090 0.000 2.272 88 c HN 0.844 nan 8.230 nan 0.000 0.506 89 Q N 2.219 121.881 119.800 -0.230 0.000 2.413 89 Q HA 0.695 5.035 4.340 -0.000 0.000 0.276 89 Q C -1.431 174.387 176.000 -0.303 0.000 1.099 89 Q CA -0.038 55.527 55.803 -0.397 0.000 0.814 89 Q CB 2.533 30.876 28.738 -0.657 0.000 1.379 89 Q HN 1.030 nan 8.270 nan 0.000 0.436 90 Q N 1.695 121.324 119.800 -0.285 0.000 2.456 90 Q HA 0.547 4.887 4.340 -0.000 0.000 0.284 90 Q C -2.047 173.920 176.000 -0.055 0.000 1.061 90 Q CA -0.785 54.935 55.803 -0.139 0.000 0.799 90 Q CB 1.776 30.425 28.738 -0.148 0.000 1.445 90 Q HN 0.551 nan 8.270 nan 0.000 0.411 91 Y N 0.885 121.118 120.300 -0.113 0.000 2.409 91 Y HA 0.720 5.270 4.550 -0.000 0.000 0.343 91 Y C -1.604 174.087 175.900 -0.347 0.000 0.973 91 Y CA -0.481 57.523 58.100 -0.160 0.000 1.064 91 Y CB 2.129 40.572 38.460 -0.028 0.000 1.207 91 Y HN 0.975 nan 8.280 nan 0.000 0.452 92 D N 3.240 123.154 120.400 -0.810 0.000 2.722 92 D HA 0.134 4.774 4.640 -0.000 0.000 0.231 92 D C -1.063 174.873 176.300 -0.606 0.000 1.218 92 D CA -0.237 53.365 54.000 -0.663 0.000 0.753 92 D CB 0.861 41.426 40.800 -0.393 0.000 1.471 92 D HN 0.594 nan 8.370 nan 0.000 0.455 93 N N 2.155 120.588 118.700 -0.445 0.000 2.735 93 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 93 N C -0.590 174.715 175.510 -0.342 0.000 1.083 93 N CA 1.675 54.543 53.050 -0.304 0.000 0.703 93 N CB -1.329 37.026 38.487 -0.220 0.000 1.005 93 N HN 0.582 nan 8.380 nan 0.000 0.550 94 S N -2.564 112.835 115.700 -0.500 0.000 3.635 94 S HA -0.157 4.312 4.470 -0.000 0.000 0.328 94 S C -0.563 173.817 174.600 -0.366 0.000 1.135 94 S CA 0.912 58.899 58.200 -0.355 0.000 0.942 94 S CB -1.083 62.060 63.200 -0.096 0.000 0.930 94 S HN 0.619 nan 8.310 nan 0.000 0.512 95 V N 0.211 119.724 119.914 -0.668 0.000 2.777 95 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 95 V C 0.120 176.018 176.094 -0.328 0.000 1.112 95 V CA -0.901 61.204 62.300 -0.325 0.000 0.917 95 V CB 1.931 33.631 31.823 -0.206 0.000 1.018 95 V HN 0.491 nan 8.190 nan 0.000 0.426 96 C N 4.756 124.044 119.300 -0.020 0.000 2.365 96 C HA 0.945 5.405 4.460 -0.000 0.000 0.351 96 C C 0.510 175.450 174.990 -0.083 0.000 1.240 96 C CA 0.396 59.431 59.018 0.028 0.000 2.062 96 C CB 0.367 28.180 27.740 0.121 0.000 2.387 96 C HN 1.136 nan 8.230 nan 0.000 0.537 97 T N 2.441 116.867 114.554 -0.214 0.000 2.894 97 T HA 0.731 5.081 4.350 -0.000 0.000 0.309 97 T C -1.037 173.467 174.700 -0.327 0.000 1.208 97 T CA -0.446 61.573 62.100 -0.135 0.000 1.016 97 T CB 1.096 69.927 68.868 -0.060 0.000 1.192 97 T HN 0.457 nan 8.240 nan 0.000 0.491 98 F N 0.195 120.122 119.950 -0.038 0.000 2.556 98 F HA 0.777 5.304 4.527 -0.000 0.000 0.327 98 F C 1.161 176.986 175.800 0.042 0.000 1.059 98 F CA -0.592 57.401 58.000 -0.011 0.000 0.953 98 F CB 1.721 40.687 39.000 -0.055 0.000 1.227 98 F HN 1.039 nan 8.300 nan 0.000 0.478 99 G N 0.061 109.029 108.800 0.280 0.000 2.588 99 G HA2 0.368 4.328 3.960 -0.000 0.000 0.281 99 G HA3 0.368 4.328 3.960 -0.000 0.000 0.281 99 G C 0.013 175.084 174.900 0.284 0.000 1.236 99 G CA -0.456 44.762 45.100 0.196 0.000 0.969 99 G HN 0.634 nan 8.290 nan 0.000 0.504 100 Q N -0.577 119.329 119.800 0.178 0.000 2.230 100 Q HA 0.346 4.686 4.340 -0.000 0.000 0.202 100 Q C 1.256 177.298 176.000 0.070 0.000 0.963 100 Q CA 0.749 56.649 55.803 0.161 0.000 0.866 100 Q CB -0.243 28.550 28.738 0.093 0.000 0.931 100 Q HN 1.348 nan 8.270 nan 0.000 0.452 101 G N -0.783 107.988 108.800 -0.049 0.000 2.675 101 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 101 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 101 G C -0.756 174.055 174.900 -0.147 0.000 1.215 101 G CA -0.542 44.322 45.100 -0.394 0.000 0.777 101 G HN 0.027 nan 8.290 nan 0.000 0.638 102 T N 2.292 116.809 114.554 -0.062 0.000 2.809 102 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 102 T C 0.248 174.983 174.700 0.059 0.000 0.992 102 T CA -0.666 61.457 62.100 0.039 0.000 0.957 102 T CB 1.186 70.115 68.868 0.103 0.000 0.942 102 T HN 0.634 nan 8.240 nan 0.000 0.439 103 K N 2.474 122.893 120.400 0.031 0.000 2.258 103 K HA 0.436 4.756 4.320 -0.000 0.000 0.284 103 K C -0.686 175.958 176.600 0.073 0.000 1.051 103 K CA -0.861 55.442 56.287 0.027 0.000 0.923 103 K CB 0.920 33.433 32.500 0.021 0.000 1.046 103 K HN 0.230 nan 8.250 nan 0.000 0.474 104 L N 3.399 124.674 121.223 0.087 0.000 2.262 104 L HA 0.224 4.564 4.340 -0.000 0.000 0.288 104 L C -0.796 176.200 176.870 0.211 0.000 1.035 104 L CA 0.010 54.928 54.840 0.131 0.000 0.820 104 L CB 0.733 42.907 42.059 0.193 0.000 1.204 104 L HN 0.557 nan 8.230 nan 0.000 0.424 105 E N 5.247 125.596 120.200 0.248 0.000 2.179 105 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 105 E C -0.844 175.905 176.600 0.249 0.000 0.945 105 E CA -0.764 55.852 56.400 0.361 0.000 0.792 105 E CB 1.847 31.734 29.700 0.312 0.000 1.125 105 E HN 0.406 nan 8.360 nan 0.000 0.397 106 I N 3.152 123.848 120.570 0.209 0.000 2.325 106 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 106 I C 0.429 176.553 176.117 0.011 0.000 1.019 106 I CA -0.370 60.970 61.300 0.067 0.000 1.302 106 I CB 0.532 38.517 38.000 -0.025 0.000 1.401 106 I HN 0.357 nan 8.210 nan 0.000 0.485 107 K N 7.004 127.423 120.400 0.031 0.000 2.185 107 K HA 0.593 4.913 4.320 -0.000 0.000 0.271 107 K C -0.023 176.492 176.600 -0.143 0.000 1.013 107 K CA -0.436 55.883 56.287 0.054 0.000 0.943 107 K CB 1.359 33.915 32.500 0.093 0.000 0.998 107 K HN 0.689 nan 8.250 nan 0.000 0.468 108 R N -1.398 118.955 120.500 -0.245 0.000 2.752 108 R HA 0.210 4.550 4.340 -0.000 0.000 0.277 108 R C -1.058 175.195 176.300 -0.078 0.000 1.024 108 R CA -1.043 54.882 56.100 -0.291 0.000 0.866 108 R CB 0.184 30.163 30.300 -0.535 0.000 1.278 108 R HN 0.603 nan 8.270 nan 0.000 0.473 109 T N -0.801 113.738 114.554 -0.025 0.000 2.900 109 T HA 0.276 4.626 4.350 -0.000 0.000 0.307 109 T C 0.607 175.440 174.700 0.222 0.000 1.065 109 T CA -0.728 61.429 62.100 0.095 0.000 1.105 109 T CB 0.870 69.770 68.868 0.053 0.000 0.979 109 T HN 0.351 nan 8.240 nan 0.000 0.544 110 V N 2.226 122.292 119.914 0.253 0.000 2.599 110 V HA 0.429 4.549 4.120 -0.000 0.000 0.300 110 V C 0.808 177.061 176.094 0.266 0.000 1.034 110 V CA 0.175 62.656 62.300 0.302 0.000 1.115 110 V CB -0.338 31.589 31.823 0.174 0.000 0.934 110 V HN 1.233 nan 8.190 nan 0.000 0.485 111 A N 4.823 127.857 122.820 0.357 0.000 2.343 111 A HA 0.849 5.168 4.320 -0.000 0.000 0.308 111 A C 0.026 177.800 177.584 0.317 0.000 1.092 111 A CA -0.277 51.923 52.037 0.272 0.000 0.751 111 A CB 1.347 20.482 19.000 0.225 0.000 1.203 111 A HN 1.266 nan 8.150 nan 0.000 0.452 112 A N 4.068 127.021 122.820 0.222 0.000 2.388 112 A HA 0.715 5.035 4.320 -0.000 0.000 0.257 112 A C -2.291 175.360 177.584 0.111 0.000 1.095 112 A CA -1.340 50.810 52.037 0.188 0.000 0.791 112 A CB -0.164 18.909 19.000 0.121 0.000 1.029 112 A HN 0.612 nan 8.150 nan 0.000 0.489 113 P HA 0.244 nan 4.420 nan 0.000 0.282 113 P C -0.619 176.663 177.300 -0.030 0.000 1.249 113 P CA -0.222 62.900 63.100 0.035 0.000 0.806 113 P CB 1.253 32.808 31.700 -0.242 0.000 0.984 114 S N 1.134 116.829 115.700 -0.009 0.000 2.475 114 S HA 0.343 4.812 4.470 -0.000 0.000 0.281 114 S C 0.136 174.471 174.600 -0.442 0.000 1.198 114 S CA -0.580 57.486 58.200 -0.224 0.000 1.063 114 S CB 0.621 63.752 63.200 -0.116 0.000 0.972 114 S HN 0.212 nan 8.310 nan 0.000 0.486 115 V N 4.748 124.308 119.914 -0.590 0.000 2.435 115 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 115 V C -0.784 174.877 176.094 -0.723 0.000 1.030 115 V CA -0.487 61.524 62.300 -0.480 0.000 0.881 115 V CB 0.480 32.148 31.823 -0.257 0.000 0.983 115 V HN 0.758 nan 8.190 nan 0.000 0.445 116 F N 4.160 124.124 119.950 0.023 0.000 2.620 116 F HA 0.744 5.271 4.527 -0.000 0.000 0.320 116 F C -0.213 175.552 175.800 -0.058 0.000 1.069 116 F CA -0.875 57.087 58.000 -0.064 0.000 0.953 116 F CB 2.019 40.980 39.000 -0.066 0.000 1.322 116 F HN 0.319 nan 8.300 nan 0.000 0.479 117 I N 0.972 121.505 120.570 -0.063 0.000 2.802 117 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 117 I C -1.952 173.991 176.117 -0.290 0.000 1.176 117 I CA -0.744 60.590 61.300 0.056 0.000 1.025 117 I CB 1.994 40.126 38.000 0.220 0.000 1.243 117 I HN 0.456 nan 8.210 nan 0.000 0.424 118 F N 6.678 126.715 119.950 0.145 0.000 2.496 118 F HA 0.542 5.069 4.527 -0.000 0.000 0.341 118 F C -2.336 173.392 175.800 -0.121 0.000 1.134 118 F CA -2.285 55.708 58.000 -0.012 0.000 0.968 118 F CB 1.172 40.179 39.000 0.010 0.000 1.205 118 F HN 0.188 nan 8.300 nan 0.000 0.436 119 P HA 0.121 nan 4.420 nan 0.000 0.270 119 P C -2.395 174.815 177.300 -0.150 0.000 1.223 119 P CA -0.874 61.930 63.100 -0.494 0.000 0.785 119 P CB 0.042 31.257 31.700 -0.809 0.000 0.923 120 P HA 0.032 nan 4.420 nan 0.000 0.272 120 P C -0.363 176.872 177.300 -0.107 0.000 1.230 120 P CA -0.065 62.931 63.100 -0.172 0.000 0.788 120 P CB 0.445 31.928 31.700 -0.361 0.000 0.949 121 S N 0.318 115.970 115.700 -0.081 0.000 2.603 121 S HA 0.111 4.581 4.470 -0.000 0.000 0.268 121 S C 0.850 175.428 174.600 -0.037 0.000 1.317 121 S CA -0.445 57.728 58.200 -0.046 0.000 1.012 121 S CB 0.324 63.500 63.200 -0.041 0.000 0.926 121 S HN 0.399 nan 8.310 nan 0.000 0.539 122 D N 1.175 121.568 120.400 -0.012 0.000 2.224 122 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 122 D C 1.505 177.802 176.300 -0.005 0.000 0.965 122 D CA 1.094 55.096 54.000 0.004 0.000 0.852 122 D CB -0.163 40.645 40.800 0.014 0.000 0.947 122 D HN 0.691 nan 8.370 nan 0.000 0.494 123 E N 1.044 121.236 120.200 -0.014 0.000 2.106 123 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 123 E C 2.004 178.589 176.600 -0.025 0.000 0.984 123 E CA 0.630 57.020 56.400 -0.016 0.000 0.806 123 E CB -0.223 29.466 29.700 -0.019 0.000 0.750 123 E HN 0.314 nan 8.360 nan 0.000 0.458 124 Q N 0.276 120.052 119.800 -0.039 0.000 2.123 124 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 124 Q C 2.024 177.994 176.000 -0.050 0.000 0.966 124 Q CA 0.777 56.548 55.803 -0.053 0.000 0.845 124 Q CB 0.023 28.713 28.738 -0.080 0.000 0.907 124 Q HN 0.316 nan 8.270 nan 0.000 0.439 125 L N 0.382 121.579 121.223 -0.042 0.000 2.131 125 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 125 L C 2.268 179.140 176.870 0.004 0.000 1.092 125 L CA 1.195 56.025 54.840 -0.016 0.000 0.759 125 L CB -0.241 41.833 42.059 0.025 0.000 0.903 125 L HN 0.130 nan 8.230 nan 0.000 0.435 126 K N -0.193 120.208 120.400 0.001 0.000 2.362 126 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 126 K C 2.121 178.720 176.600 -0.002 0.000 1.046 126 K CA 1.321 57.611 56.287 0.005 0.000 0.952 126 K CB -0.010 32.492 32.500 0.003 0.000 0.753 126 K HN 0.325 nan 8.250 nan 0.000 0.466 127 S N -1.045 114.649 115.700 -0.010 0.000 2.558 127 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 127 S C 1.313 175.906 174.600 -0.012 0.000 0.975 127 S CA 0.382 58.574 58.200 -0.013 0.000 0.912 127 S CB 0.417 63.604 63.200 -0.022 0.000 0.776 127 S HN 0.365 nan 8.310 nan 0.000 0.526 128 G N -0.142 108.653 108.800 -0.008 0.000 2.131 128 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.223 128 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.223 128 G C 0.053 174.946 174.900 -0.012 0.000 0.990 128 G CA 0.088 45.187 45.100 -0.002 0.000 0.671 128 G HN 0.738 nan 8.290 nan 0.000 0.521 129 T N -0.383 114.149 114.554 -0.036 0.000 2.900 129 T HA 0.799 5.149 4.350 -0.000 0.000 0.303 129 T C -0.376 174.249 174.700 -0.124 0.000 1.142 129 T CA 0.290 62.353 62.100 -0.063 0.000 1.007 129 T CB 2.110 70.943 68.868 -0.059 0.000 1.156 129 T HN 1.559 nan 8.240 nan 0.000 0.490 130 A N 1.428 124.136 122.820 -0.186 0.000 2.356 130 A HA 0.792 5.111 4.320 -0.000 0.000 0.310 130 A C -0.455 176.946 177.584 -0.304 0.000 1.075 130 A CA -0.675 51.149 52.037 -0.354 0.000 0.746 130 A CB 1.276 19.858 19.000 -0.696 0.000 1.221 130 A HN 0.621 nan 8.150 nan 0.000 0.443 131 S N 1.114 116.646 115.700 -0.279 0.000 2.596 131 S HA 0.503 4.973 4.470 -0.000 0.000 0.318 131 S C -0.530 173.955 174.600 -0.192 0.000 1.097 131 S CA -0.418 57.656 58.200 -0.210 0.000 1.080 131 S CB 1.217 64.337 63.200 -0.134 0.000 0.991 131 S HN 0.635 nan 8.310 nan 0.000 0.471 132 V N 4.125 123.907 119.914 -0.220 0.000 2.370 132 V HA 0.461 4.581 4.120 -0.000 0.000 0.279 132 V C -0.108 176.042 176.094 0.094 0.000 1.029 132 V CA -0.689 61.572 62.300 -0.065 0.000 0.870 132 V CB 1.296 33.029 31.823 -0.150 0.000 0.984 132 V HN 0.604 nan 8.190 nan 0.000 0.451 133 V N 4.327 124.425 119.914 0.305 0.000 2.398 133 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 133 V C -0.037 176.429 176.094 0.621 0.000 1.026 133 V CA -0.402 62.134 62.300 0.393 0.000 0.868 133 V CB 1.617 33.552 31.823 0.187 0.000 0.982 133 V HN 1.030 nan 8.190 nan 0.000 0.443 134 c N 7.358 126.320 118.600 0.604 0.000 2.345 134 c HA 0.797 5.367 4.570 -0.000 0.000 0.323 134 c C -0.569 173.723 174.090 0.336 0.000 1.276 134 c CA -0.624 55.953 56.329 0.413 0.000 1.543 134 c CB 0.471 43.038 42.510 0.094 0.000 2.211 134 c HN 0.836 nan 8.230 nan 0.000 0.493 135 L N 7.242 128.692 121.223 0.380 0.000 2.322 135 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 135 L C -1.045 176.006 176.870 0.302 0.000 1.014 135 L CA -0.207 54.858 54.840 0.374 0.000 0.815 135 L CB 1.370 43.743 42.059 0.523 0.000 1.247 135 L HN 0.649 nan 8.230 nan 0.000 0.421 136 L N 5.499 126.875 121.223 0.255 0.000 2.301 136 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 136 L C -0.129 176.988 176.870 0.412 0.000 1.022 136 L CA -0.258 54.710 54.840 0.212 0.000 0.854 136 L CB 0.782 42.875 42.059 0.057 0.000 1.226 136 L HN 0.697 nan 8.230 nan 0.000 0.429 137 N N 3.197 122.123 118.700 0.376 0.000 2.456 137 N HA 0.178 4.917 4.740 -0.000 0.000 0.288 137 N C -0.462 175.214 175.510 0.276 0.000 1.059 137 N CA -0.518 52.739 53.050 0.345 0.000 0.946 137 N CB 0.720 39.474 38.487 0.444 0.000 1.150 137 N HN 0.619 nan 8.380 nan 0.000 0.479 138 N N 1.855 120.620 118.700 0.109 0.000 2.620 138 N HA -0.248 4.492 4.740 -0.000 0.000 0.293 138 N C -1.349 174.215 175.510 0.090 0.000 1.178 138 N CA 0.521 53.576 53.050 0.009 0.000 0.750 138 N CB -1.046 37.468 38.487 0.045 0.000 0.949 138 N HN 0.351 nan 8.380 nan 0.000 0.555 139 F N -0.484 119.510 119.950 0.073 0.000 2.675 139 F HA 0.856 5.383 4.527 -0.000 0.000 0.324 139 F C -0.889 175.074 175.800 0.271 0.000 1.106 139 F CA -1.451 56.577 58.000 0.047 0.000 0.970 139 F CB 1.292 40.137 39.000 -0.259 0.000 1.385 139 F HN 0.077 nan 8.300 nan 0.000 0.489 140 Y N 1.533 122.108 120.300 0.459 0.000 2.474 140 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 140 Y C -3.051 173.163 175.900 0.524 0.000 1.160 140 Y CA -2.045 56.332 58.100 0.462 0.000 1.056 140 Y CB 2.366 40.972 38.460 0.244 0.000 1.330 140 Y HN 0.545 nan 8.280 nan 0.000 0.447 141 P HA 0.191 nan 4.420 nan 0.000 0.279 141 P C 0.087 177.378 177.300 -0.015 0.000 1.282 141 P CA -0.175 62.578 63.100 -0.578 0.000 0.788 141 P CB 1.111 32.481 31.700 -0.550 0.000 1.139 142 R N -0.259 119.998 120.500 -0.404 0.000 2.241 142 R HA -0.108 4.232 4.340 -0.000 0.000 0.224 142 R C -0.028 176.222 176.300 -0.083 0.000 1.101 142 R CA 1.008 56.777 56.100 -0.552 0.000 0.995 142 R CB -0.246 29.454 30.300 -1.000 0.000 0.870 142 R HN 0.443 nan 8.270 nan 0.000 0.463 143 E N 0.465 120.636 120.200 -0.048 0.000 2.257 143 E HA 0.341 4.691 4.350 -0.000 0.000 0.278 143 E C -0.891 175.728 176.600 0.032 0.000 1.049 143 E CA 0.279 56.663 56.400 -0.027 0.000 0.876 143 E CB 1.608 31.270 29.700 -0.063 0.000 1.035 143 E HN 0.384 nan 8.360 nan 0.000 0.419 144 A N 3.327 126.132 122.820 -0.026 0.000 2.606 144 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 144 A C -1.276 176.259 177.584 -0.081 0.000 1.082 144 A CA -0.896 51.094 52.037 -0.077 0.000 0.685 144 A CB 1.628 20.443 19.000 -0.308 0.000 1.284 144 A HN 0.431 nan 8.150 nan 0.000 0.408 145 K N 0.620 120.965 120.400 -0.092 0.000 2.443 145 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 145 K C -1.449 175.091 176.600 -0.101 0.000 0.933 145 K CA -0.541 55.702 56.287 -0.074 0.000 0.792 145 K CB 1.986 34.449 32.500 -0.061 0.000 1.185 145 K HN 1.288 nan 8.250 nan 0.000 0.425 146 V N 0.970 120.830 119.914 -0.089 0.000 2.577 146 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 146 V C -1.214 174.800 176.094 -0.134 0.000 1.042 146 V CA -0.698 61.512 62.300 -0.150 0.000 0.872 146 V CB 1.530 33.251 31.823 -0.170 0.000 0.998 146 V HN 0.835 nan 8.190 nan 0.000 0.423 147 Q N 3.565 123.255 119.800 -0.184 0.000 2.342 147 Q HA 0.554 4.894 4.340 -0.000 0.000 0.267 147 Q C -1.722 174.166 176.000 -0.186 0.000 1.038 147 Q CA -0.347 55.397 55.803 -0.098 0.000 0.832 147 Q CB 3.084 31.791 28.738 -0.051 0.000 1.323 147 Q HN 0.849 nan 8.270 nan 0.000 0.448 148 W N 1.736 123.045 121.300 0.015 0.000 2.391 148 W HA 0.409 5.069 4.660 -0.000 0.000 0.311 148 W C -0.229 176.287 176.519 -0.006 0.000 1.087 148 W CA -0.430 56.931 57.345 0.027 0.000 1.209 148 W CB 1.318 30.812 29.460 0.057 0.000 1.273 148 W HN 0.232 nan 8.180 nan 0.000 0.482 149 K N 2.950 123.469 120.400 0.198 0.000 2.483 149 K HA 0.471 4.791 4.320 -0.000 0.000 0.256 149 K C -1.116 175.479 176.600 -0.010 0.000 0.961 149 K CA -0.760 55.559 56.287 0.055 0.000 0.873 149 K CB 1.845 34.335 32.500 -0.017 0.000 1.107 149 K HN 0.152 nan 8.250 nan 0.000 0.432 150 V N 3.218 123.066 119.914 -0.110 0.000 2.407 150 V HA 0.068 4.188 4.120 -0.000 0.000 0.278 150 V C 0.283 176.123 176.094 -0.423 0.000 1.037 150 V CA -0.484 61.603 62.300 -0.355 0.000 0.900 150 V CB 1.194 32.790 31.823 -0.379 0.000 0.983 150 V HN 0.858 nan 8.190 nan 0.000 0.459 151 D N 3.815 123.951 120.400 -0.440 0.000 2.737 151 D HA -0.238 4.402 4.640 -0.000 0.000 0.233 151 D C 0.848 177.031 176.300 -0.194 0.000 1.155 151 D CA 1.473 55.301 54.000 -0.286 0.000 0.667 151 D CB -0.980 39.669 40.800 -0.251 0.000 1.060 151 D HN 0.999 nan 8.370 nan 0.000 0.427 152 N N -2.134 116.465 118.700 -0.168 0.000 2.780 152 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 152 N C -0.960 174.493 175.510 -0.096 0.000 1.102 152 N CA 1.233 54.218 53.050 -0.108 0.000 0.697 152 N CB -0.823 37.614 38.487 -0.083 0.000 1.028 152 N HN 0.524 nan 8.380 nan 0.000 0.554 153 A N 0.291 123.041 122.820 -0.117 0.000 2.335 153 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 153 A C -0.233 177.322 177.584 -0.049 0.000 1.118 153 A CA -0.652 51.332 52.037 -0.088 0.000 0.757 153 A CB 0.960 19.885 19.000 -0.125 0.000 1.188 153 A HN 0.402 nan 8.150 nan 0.000 0.460 154 L N 2.211 123.422 121.223 -0.019 0.000 2.499 154 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 154 L C 0.154 177.045 176.870 0.034 0.000 1.195 154 L CA 0.982 55.832 54.840 0.016 0.000 0.882 154 L CB 0.203 42.269 42.059 0.011 0.000 1.133 154 L HN 0.699 nan 8.230 nan 0.000 0.483 155 Q N 3.142 122.991 119.800 0.082 0.000 2.205 155 Q HA 0.588 4.928 4.340 -0.000 0.000 0.249 155 Q C -0.840 175.210 176.000 0.084 0.000 0.948 155 Q CA -0.540 55.315 55.803 0.087 0.000 0.895 155 Q CB 1.777 30.595 28.738 0.134 0.000 1.249 155 Q HN 0.746 nan 8.270 nan 0.000 0.458 156 S N -1.002 114.734 115.700 0.060 0.000 2.536 156 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 156 S C 0.140 174.765 174.600 0.041 0.000 1.134 156 S CA -0.131 58.101 58.200 0.053 0.000 0.897 156 S CB 1.741 64.964 63.200 0.038 0.000 1.094 156 S HN 0.868 nan 8.310 nan 0.000 0.473 157 G N 2.501 111.326 108.800 0.042 0.000 2.269 157 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.277 157 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.277 157 G C 0.142 175.052 174.900 0.016 0.000 1.008 157 G CA 0.722 45.840 45.100 0.030 0.000 0.774 157 G HN 0.835 nan 8.290 nan 0.000 0.511 158 N N -0.842 117.863 118.700 0.008 0.000 2.299 158 N HA 0.288 5.027 4.740 -0.000 0.000 0.246 158 N C 0.113 175.578 175.510 -0.076 0.000 1.254 158 N CA 0.571 53.603 53.050 -0.030 0.000 0.879 158 N CB 0.302 38.768 38.487 -0.034 0.000 1.214 158 N HN 0.936 nan 8.380 nan 0.000 0.510 159 S N -0.668 115.018 115.700 -0.024 0.000 2.588 159 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 159 S C -1.263 173.372 174.600 0.059 0.000 1.130 159 S CA -0.599 57.593 58.200 -0.013 0.000 0.855 159 S CB 2.640 65.885 63.200 0.075 0.000 1.116 159 S HN 0.121 nan 8.310 nan 0.000 0.472 160 Q N 0.512 120.359 119.800 0.078 0.000 2.359 160 Q HA 0.480 4.820 4.340 -0.000 0.000 0.274 160 Q C -1.352 174.717 176.000 0.117 0.000 1.074 160 Q CA -0.706 55.146 55.803 0.082 0.000 0.810 160 Q CB 2.728 31.495 28.738 0.048 0.000 1.342 160 Q HN 0.771 nan 8.270 nan 0.000 0.427 161 E N 0.601 120.866 120.200 0.107 0.000 2.221 161 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 161 E C -1.109 175.548 176.600 0.095 0.000 0.933 161 E CA -0.659 55.811 56.400 0.116 0.000 0.809 161 E CB 2.303 32.070 29.700 0.110 0.000 1.190 161 E HN 0.277 nan 8.360 nan 0.000 0.406 162 S N 1.157 116.919 115.700 0.103 0.000 2.548 162 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 162 S C -1.679 172.987 174.600 0.110 0.000 1.129 162 S CA -0.674 57.581 58.200 0.091 0.000 0.931 162 S CB 1.715 64.961 63.200 0.077 0.000 1.068 162 S HN 0.277 nan 8.310 nan 0.000 0.480 163 V N 4.702 124.681 119.914 0.107 0.000 2.709 163 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 163 V C 0.203 176.371 176.094 0.124 0.000 1.062 163 V CA -0.183 62.195 62.300 0.129 0.000 0.901 163 V CB 1.970 33.872 31.823 0.131 0.000 1.003 163 V HN 1.119 nan 8.190 nan 0.000 0.425 164 T N 2.983 117.608 114.554 0.118 0.000 2.788 164 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 164 T C 0.080 174.860 174.700 0.133 0.000 1.007 164 T CA -0.424 61.730 62.100 0.092 0.000 1.005 164 T CB 0.955 69.844 68.868 0.035 0.000 1.012 164 T HN 0.783 nan 8.240 nan 0.000 0.530 165 E N 0.442 120.700 120.200 0.097 0.000 2.312 165 E HA 0.152 4.502 4.350 -0.000 0.000 0.259 165 E C 0.089 176.554 176.600 -0.224 0.000 1.122 165 E CA -0.730 55.733 56.400 0.104 0.000 0.922 165 E CB 0.651 30.520 29.700 0.281 0.000 1.109 165 E HN 0.605 nan 8.360 nan 0.000 0.442 166 Q N 1.498 120.889 119.800 -0.682 0.000 2.269 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.300 166 Q C -0.621 174.936 176.000 -0.738 0.000 1.070 166 Q CA 0.510 55.659 55.803 -1.090 0.000 0.957 166 Q CB 0.166 27.938 28.738 -1.609 0.000 1.131 166 Q HN 0.391 nan 8.270 nan 0.000 0.377 167 D N 0.642 120.744 120.400 -0.497 0.000 2.443 167 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 167 D C 0.407 176.574 176.300 -0.221 0.000 1.136 167 D CA 0.278 54.113 54.000 -0.274 0.000 0.879 167 D CB 0.846 41.518 40.800 -0.214 0.000 1.195 167 D HN 0.413 nan 8.370 nan 0.000 0.443 168 S N 2.803 118.449 115.700 -0.089 0.000 2.400 168 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 168 S C 1.436 176.015 174.600 -0.034 0.000 1.025 168 S CA 1.025 59.217 58.200 -0.013 0.000 0.993 168 S CB -0.060 63.158 63.200 0.029 0.000 0.808 168 S HN 0.525 nan 8.310 nan 0.000 0.478 169 K N 0.898 121.262 120.400 -0.059 0.000 2.161 169 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 169 K C 1.333 177.883 176.600 -0.082 0.000 1.035 169 K CA 1.199 57.454 56.287 -0.053 0.000 0.970 169 K CB -0.133 32.344 32.500 -0.038 0.000 0.866 169 K HN 0.373 nan 8.250 nan 0.000 0.461 170 D N -0.387 119.947 120.400 -0.109 0.000 2.349 170 D HA 0.043 4.683 4.640 -0.000 0.000 0.214 170 D C -0.107 176.070 176.300 -0.204 0.000 1.063 170 D CA 0.034 53.958 54.000 -0.127 0.000 0.847 170 D CB 0.426 41.169 40.800 -0.095 0.000 0.933 170 D HN -0.079 nan 8.370 nan 0.000 0.513 171 S N -0.955 114.588 115.700 -0.262 0.000 3.445 171 S HA -0.201 4.269 4.470 -0.000 0.000 0.319 171 S C 0.611 174.922 174.600 -0.481 0.000 1.209 171 S CA 1.126 59.087 58.200 -0.398 0.000 0.934 171 S CB -2.647 60.330 63.200 -0.373 0.000 0.999 171 S HN 0.834 nan 8.310 nan 0.000 0.582 172 T N -1.392 112.931 114.554 -0.385 0.000 2.897 172 T HA 0.751 5.101 4.350 -0.000 0.000 0.278 172 T C -0.195 174.181 174.700 -0.541 0.000 0.981 172 T CA -0.678 61.218 62.100 -0.340 0.000 0.973 172 T CB 0.913 69.679 68.868 -0.170 0.000 1.092 172 T HN 0.168 nan 8.240 nan 0.000 0.543 173 Y N -0.884 119.121 120.300 -0.493 0.000 2.587 173 Y HA 0.686 5.236 4.550 -0.000 0.000 0.337 173 Y C 0.532 175.921 175.900 -0.853 0.000 1.065 173 Y CA -0.993 56.727 58.100 -0.634 0.000 1.126 173 Y CB 2.313 40.350 38.460 -0.705 0.000 1.279 173 Y HN 0.708 nan 8.280 nan 0.000 0.489 174 S N 1.290 116.840 115.700 -0.250 0.000 2.549 174 S HA 0.712 5.182 4.470 -0.000 0.000 0.280 174 S C -1.920 172.784 174.600 0.173 0.000 1.109 174 S CA -0.575 57.609 58.200 -0.028 0.000 0.905 174 S CB 1.912 65.132 63.200 0.033 0.000 1.081 174 S HN 0.477 nan 8.310 nan 0.000 0.477 175 L N 2.488 123.923 121.223 0.355 0.000 2.409 175 L HA 0.830 5.170 4.340 -0.000 0.000 0.262 175 L C -0.830 176.174 176.870 0.224 0.000 0.992 175 L CA -0.075 54.942 54.840 0.295 0.000 0.817 175 L CB 2.211 44.482 42.059 0.352 0.000 1.350 175 L HN 0.741 nan 8.230 nan 0.000 0.411 176 S N 1.633 117.440 115.700 0.179 0.000 2.521 176 S HA 0.819 5.289 4.470 -0.000 0.000 0.295 176 S C -0.818 173.896 174.600 0.190 0.000 1.098 176 S CA -0.602 57.704 58.200 0.177 0.000 0.999 176 S CB 1.685 64.965 63.200 0.132 0.000 1.034 176 S HN 0.693 nan 8.310 nan 0.000 0.483 177 S N 1.695 117.550 115.700 0.259 0.000 2.605 177 S HA 0.654 5.124 4.470 -0.000 0.000 0.308 177 S C -0.978 173.890 174.600 0.447 0.000 1.113 177 S CA -0.429 57.981 58.200 0.350 0.000 1.049 177 S CB 0.995 64.429 63.200 0.391 0.000 1.001 177 S HN 0.812 nan 8.310 nan 0.000 0.480 178 T N 5.168 119.877 114.554 0.257 0.000 2.770 178 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 178 T C -0.741 173.880 174.700 -0.132 0.000 0.988 178 T CA -0.402 61.754 62.100 0.093 0.000 0.957 178 T CB 0.972 69.859 68.868 0.032 0.000 0.930 178 T HN 0.494 nan 8.240 nan 0.000 0.443 179 L N 4.176 125.102 121.223 -0.494 0.000 2.276 179 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 179 L C -0.173 176.456 176.870 -0.402 0.000 1.061 179 L CA 0.257 54.643 54.840 -0.757 0.000 0.807 179 L CB 0.915 42.052 42.059 -1.537 0.000 1.177 179 L HN 0.589 nan 8.230 nan 0.000 0.429 180 T N 6.704 121.106 114.554 -0.255 0.000 2.786 180 T HA 0.655 5.005 4.350 -0.000 0.000 0.283 180 T C -0.396 174.234 174.700 -0.118 0.000 0.992 180 T CA -0.330 61.669 62.100 -0.168 0.000 0.954 180 T CB 0.657 69.460 68.868 -0.109 0.000 0.934 180 T HN 0.426 nan 8.240 nan 0.000 0.440 181 L N 1.956 123.114 121.223 -0.109 0.000 2.350 181 L HA 0.645 4.985 4.340 -0.000 0.000 0.260 181 L C 0.590 177.448 176.870 -0.020 0.000 1.015 181 L CA -1.265 53.558 54.840 -0.028 0.000 0.821 181 L CB 2.228 44.318 42.059 0.052 0.000 1.370 181 L HN 0.666 nan 8.230 nan 0.000 0.416 182 S N -0.329 115.386 115.700 0.026 0.000 2.585 182 S HA 0.135 4.605 4.470 -0.000 0.000 0.273 182 S C 0.839 175.480 174.600 0.068 0.000 1.339 182 S CA -0.442 57.775 58.200 0.028 0.000 1.028 182 S CB 1.428 64.650 63.200 0.036 0.000 0.906 182 S HN 0.769 nan 8.310 nan 0.000 0.528 183 K N 1.636 122.070 120.400 0.057 0.000 2.059 183 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 183 K C 2.244 178.940 176.600 0.159 0.000 1.050 183 K CA 1.645 57.999 56.287 0.112 0.000 0.927 183 K CB -1.001 31.544 32.500 0.076 0.000 0.714 183 K HN 0.807 nan 8.250 nan 0.000 0.447 184 A N 1.860 124.739 122.820 0.098 0.000 1.859 184 A HA -0.253 4.066 4.320 -0.000 0.000 0.217 184 A C 1.808 179.449 177.584 0.096 0.000 1.198 184 A CA 2.296 54.380 52.037 0.078 0.000 0.629 184 A CB -0.915 18.114 19.000 0.048 0.000 0.830 184 A HN 0.481 nan 8.150 nan 0.000 0.446 185 D N -1.945 118.524 120.400 0.116 0.000 2.182 185 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 185 D C 1.659 178.107 176.300 0.245 0.000 0.986 185 D CA 1.620 55.708 54.000 0.147 0.000 0.847 185 D CB -0.413 40.471 40.800 0.141 0.000 0.942 185 D HN 0.633 nan 8.370 nan 0.000 0.467 186 Y N 2.100 122.475 120.300 0.125 0.000 2.242 186 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 186 Y C 2.013 178.037 175.900 0.207 0.000 1.137 186 Y CA 1.243 59.456 58.100 0.189 0.000 1.181 186 Y CB 0.044 38.534 38.460 0.051 0.000 0.989 186 Y HN -0.148 nan 8.280 nan 0.000 0.527 187 E N 1.025 121.278 120.200 0.088 0.000 2.085 187 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 187 E C 1.612 178.164 176.600 -0.080 0.000 0.994 187 E CA 1.738 58.120 56.400 -0.030 0.000 0.801 187 E CB -0.448 29.266 29.700 0.024 0.000 0.743 187 E HN 0.702 nan 8.360 nan 0.000 0.453 188 K N 0.442 120.786 120.400 -0.094 0.000 2.632 188 K HA 0.010 4.330 4.320 -0.000 0.000 0.196 188 K C 0.382 176.636 176.600 -0.577 0.000 1.023 188 K CA 0.551 56.672 56.287 -0.277 0.000 1.098 188 K CB 0.024 32.347 32.500 -0.294 0.000 0.862 188 K HN 0.064 nan 8.250 nan 0.000 0.504 189 H N -0.313 118.720 119.070 -0.062 0.000 2.990 189 H HA 0.340 4.896 4.556 -0.000 0.000 0.336 189 H C -0.062 175.163 175.328 -0.172 0.000 1.306 189 H CA -0.888 55.073 56.048 -0.145 0.000 1.118 189 H CB 1.934 31.558 29.762 -0.230 0.000 1.856 189 H HN -0.140 nan 8.280 nan 0.000 0.538 190 K N 0.176 120.516 120.400 -0.100 0.000 2.485 190 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 190 K C 0.200 176.682 176.600 -0.197 0.000 1.344 190 K CA 0.201 56.437 56.287 -0.085 0.000 0.948 190 K CB 1.014 33.494 32.500 -0.033 0.000 1.454 190 K HN 0.110 nan 8.250 nan 0.000 0.502 191 V N 3.043 122.772 119.914 -0.308 0.000 2.408 191 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 191 V C -1.482 174.278 176.094 -0.555 0.000 1.047 191 V CA -0.357 61.754 62.300 -0.314 0.000 0.937 191 V CB -0.135 31.578 31.823 -0.184 0.000 0.999 191 V HN 0.091 nan 8.190 nan 0.000 0.472 192 Y N 5.403 125.441 120.300 -0.437 0.000 2.328 192 Y HA 0.746 5.296 4.550 -0.000 0.000 0.337 192 Y C 0.430 176.219 175.900 -0.185 0.000 0.966 192 Y CA -0.226 57.685 58.100 -0.316 0.000 1.136 192 Y CB 1.822 39.978 38.460 -0.505 0.000 1.170 192 Y HN 0.787 nan 8.280 nan 0.000 0.470 193 A N 2.010 124.887 122.820 0.095 0.000 2.401 193 A HA 0.679 4.999 4.320 -0.000 0.000 0.310 193 A C -1.398 176.133 177.584 -0.088 0.000 1.075 193 A CA -0.715 51.334 52.037 0.020 0.000 0.746 193 A CB 1.155 20.128 19.000 -0.045 0.000 1.277 193 A HN 0.836 nan 8.150 nan 0.000 0.425 194 c N 1.908 120.358 118.600 -0.251 0.000 2.293 194 c HA 0.654 5.223 4.570 -0.000 0.000 0.323 194 c C -0.147 173.743 174.090 -0.334 0.000 1.240 194 c CA -0.352 55.640 56.329 -0.562 0.000 1.497 194 c CB -0.514 41.616 42.510 -0.633 0.000 2.171 194 c HN 0.898 nan 8.230 nan 0.000 0.465 195 E N 4.642 124.657 120.200 -0.308 0.000 2.109 195 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 195 E C -1.134 175.346 176.600 -0.200 0.000 0.954 195 E CA -0.313 55.967 56.400 -0.200 0.000 0.779 195 E CB 1.188 30.803 29.700 -0.142 0.000 1.093 195 E HN 0.634 nan 8.360 nan 0.000 0.401 196 V N 4.308 124.117 119.914 -0.175 0.000 2.370 196 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 196 V C -0.082 175.938 176.094 -0.124 0.000 1.029 196 V CA -0.553 61.647 62.300 -0.166 0.000 0.870 196 V CB 1.681 33.393 31.823 -0.185 0.000 0.984 196 V HN 0.703 nan 8.190 nan 0.000 0.451 197 T N 4.573 119.061 114.554 -0.110 0.000 2.893 197 T HA 0.422 4.772 4.350 -0.000 0.000 0.324 197 T C -0.723 173.942 174.700 -0.058 0.000 1.082 197 T CA -0.241 61.811 62.100 -0.080 0.000 0.983 197 T CB 0.087 68.909 68.868 -0.077 0.000 1.005 197 T HN 0.803 nan 8.240 nan 0.000 0.475 198 H N 1.255 120.225 119.070 -0.167 0.000 2.679 198 H HA 0.353 4.909 4.556 -0.000 0.000 0.367 198 H C 1.172 176.433 175.328 -0.112 0.000 1.162 198 H CA -0.720 55.218 56.048 -0.183 0.000 1.181 198 H CB 1.681 31.285 29.762 -0.263 0.000 1.693 198 H HN 0.459 nan 8.280 nan 0.000 0.538 199 Q N 2.430 121.739 119.800 -0.819 0.000 2.152 199 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 199 Q C 1.107 176.909 176.000 -0.331 0.000 0.985 199 Q CA 1.948 57.437 55.803 -0.524 0.000 0.863 199 Q CB -0.396 28.030 28.738 -0.520 0.000 0.904 199 Q HN 0.925 nan 8.270 nan 0.000 0.422 200 G N 0.140 108.756 108.800 -0.308 0.000 2.985 200 G HA2 0.171 4.131 3.960 -0.000 0.000 0.209 200 G HA3 0.171 4.131 3.960 -0.000 0.000 0.209 200 G C 0.141 175.074 174.900 0.055 0.000 1.165 200 G CA -0.298 44.817 45.100 0.024 0.000 0.776 200 G HN 0.173 nan 8.290 nan 0.000 0.541 201 L N 1.625 122.858 121.223 0.016 0.000 2.280 201 L HA 0.190 4.530 4.340 -0.000 0.000 0.287 201 L C 1.783 178.638 176.870 -0.023 0.000 1.023 201 L CA -0.583 54.260 54.840 0.005 0.000 0.819 201 L CB 1.877 43.936 42.059 -0.000 0.000 1.212 201 L HN 0.220 nan 8.230 nan 0.000 0.420 202 S N 1.024 116.713 115.700 -0.018 0.000 2.374 202 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 202 S C 0.890 175.472 174.600 -0.030 0.000 1.037 202 S CA 0.877 59.063 58.200 -0.023 0.000 1.024 202 S CB -0.039 63.152 63.200 -0.016 0.000 0.861 202 S HN 0.546 nan 8.310 nan 0.000 0.456 203 S N 1.580 117.262 115.700 -0.031 0.000 2.557 203 S HA 0.572 5.042 4.470 -0.000 0.000 0.291 203 S C -3.156 171.417 174.600 -0.044 0.000 1.116 203 S CA -1.744 56.435 58.200 -0.036 0.000 0.992 203 S CB 1.029 64.210 63.200 -0.032 0.000 1.028 203 S HN 0.029 nan 8.310 nan 0.000 0.484 204 P HA 0.006 nan 4.420 nan 0.000 0.253 204 P C -0.847 176.412 177.300 -0.068 0.000 1.159 204 P CA 0.089 63.152 63.100 -0.062 0.000 0.779 204 P CB 0.107 31.770 31.700 -0.062 0.000 0.745 205 V N 4.640 124.507 119.914 -0.079 0.000 2.686 205 V HA 0.228 4.348 4.120 -0.000 0.000 0.295 205 V C 0.734 176.765 176.094 -0.105 0.000 1.055 205 V CA 0.446 62.694 62.300 -0.088 0.000 1.050 205 V CB 1.244 33.008 31.823 -0.099 0.000 0.984 205 V HN 0.488 nan 8.190 nan 0.000 0.482 206 T N 5.094 119.592 114.554 -0.094 0.000 2.881 206 T HA 0.470 4.819 4.350 -0.000 0.000 0.290 206 T C -0.632 174.020 174.700 -0.081 0.000 1.000 206 T CA -0.832 61.209 62.100 -0.098 0.000 0.978 206 T CB 1.431 70.251 68.868 -0.080 0.000 0.997 206 T HN 0.451 nan 8.240 nan 0.000 0.443 207 K N 2.447 122.798 120.400 -0.082 0.000 2.426 207 K HA 0.714 5.034 4.320 -0.000 0.000 0.254 207 K C -0.446 176.171 176.600 0.029 0.000 0.936 207 K CA -0.554 55.715 56.287 -0.031 0.000 0.801 207 K CB 2.123 34.595 32.500 -0.046 0.000 1.139 207 K HN 0.858 nan 8.250 nan 0.000 0.424 208 S N 1.727 117.476 115.700 0.083 0.000 2.794 208 S HA 0.869 5.339 4.470 -0.000 0.000 0.299 208 S C -0.916 173.844 174.600 0.267 0.000 1.179 208 S CA -0.791 57.483 58.200 0.124 0.000 0.838 208 S CB 1.489 64.695 63.200 0.011 0.000 1.206 208 S HN 0.493 nan 8.310 nan 0.000 0.523 209 F N -1.320 118.715 119.950 0.141 0.000 2.719 209 F HA 0.636 5.162 4.527 -0.000 0.000 0.309 209 F C -1.696 174.209 175.800 0.175 0.000 1.138 209 F CA -1.022 57.060 58.000 0.136 0.000 0.943 209 F CB 0.806 39.890 39.000 0.140 0.000 1.304 209 F HN 0.551 nan 8.300 nan 0.000 0.445 210 N N 1.750 120.637 118.700 0.312 0.000 2.421 210 N HA 0.263 5.003 4.740 -0.000 0.000 0.285 210 N C 0.327 176.063 175.510 0.378 0.000 1.027 210 N CA -0.653 52.516 53.050 0.198 0.000 0.918 210 N CB 2.360 40.919 38.487 0.121 0.000 1.152 210 N HN 0.808 nan 8.380 nan 0.000 0.485 211 R N 1.279 121.974 120.500 0.324 0.000 2.455 211 R HA -0.069 4.271 4.340 -0.000 0.000 0.211 211 R C 0.284 176.709 176.300 0.208 0.000 1.143 211 R CA 0.408 56.707 56.100 0.331 0.000 1.110 211 R CB -0.383 29.987 30.300 0.117 0.000 0.819 211 R HN 0.531 nan 8.270 nan 0.000 0.485 212 G N 0.547 109.455 108.800 0.181 0.000 4.519 212 G HA2 0.202 4.162 3.960 -0.000 0.000 0.336 212 G HA3 0.202 4.162 3.960 -0.000 0.000 0.336 212 G C -1.050 173.916 174.900 0.111 0.000 1.491 212 G CA -0.557 44.613 45.100 0.117 0.000 1.008 212 G HN 0.195 nan 8.290 nan 0.000 0.515 213 E N 0.000 120.268 120.200 0.114 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.450 56.400 0.083 0.000 0.976 213 E CB 0.000 29.743 29.700 0.071 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440